3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide

C17H22N2O6 — CID 108551555

IUPAC3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide
SMILESCC(=O)CCC(=O)N1CCC(NC(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C17H22N2O6/c1-10(20)2-3-15(23)19-6-4-12(5-7-19)18-17(25)11-8-13(21)16(24)14(22)9-11/h8-9,12,21-22,24H,2-7H2,1H3,(H,18,25)
InChIKeyCQXJYEMCSVLLRX-UHFFFAOYSA-N
MW350.37 g/mol
LogP0.89
Rot. Bonds5

About 3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide

3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide (PubChem CID 108551555) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide
PubChem CID108551555
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide
SMILESCC(=O)CCC(=O)N1CCC(NC(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C17H22N2O6/c1-10(20)2-3-15(23)19-6-4-12(5-7-19)18-17(25)11-8-13(21)16(24)14(22)9-11/h8-9,12,21-22,24H,2-7H2,1H3,(H,18,25)
InChIKeyCQXJYEMCSVLLRX-UHFFFAOYSA-N
XLogP0.89
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-oxo-4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidin-1-yl]butanoate
CID 108560175
3,4,5-trihydroxy-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide
CID 108551461
N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108551512
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108551562
2-fluoro-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide
CID 108549392
N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108551499
methyl N-[1-(4-oxopentanoyl)piperidin-4-yl]carbamate
CID 108567119
N-[4-(4-benzamidopiperidin-1-yl)-4-oxobutyl]benzamide
CID 34423868
methyl 4-[4-[(3-methylbenzoyl)amino]piperidin-1-yl]-4-oxobutanoate
CID 110819811
3-chloro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide
CID 108550695
ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108551456
3-acetamido-N-[1-(3-methoxypropanoyl)piperidin-4-yl]benzamide
CID 108553862

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide (CID 108551555) is 3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide is CC(=O)CCC(=O)N1CCC(NC(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of 3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide?
The InChIKey is CQXJYEMCSVLLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-10(20)2-3-15(23)19-6-4-12(5-7-19)18-17(25)11-8-13(21)16(24)14(22)9-11/h8-9,12,21-22,24H,2-7H2,1H3,(H,18,25).
What are the key properties of 3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide?
3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide has a molecular weight of 350.37 g/mol, XLogP of 0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 108551555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).